#------------------------------------------------------------------------------ #$Date: 2011-09-16 16:46:08 +0100 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: svn://www.crystallography.net/cod/hkl/2/2008594.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008594_Fobs loop_ _publ_author_name 'Lang, E. S.' 'Dahmer, M.' 'Abram, U.' _publ_section_title ; Tetraphenylphosphonium tetrakis(1-methyl-1,2,3,4-tetrazole-5-thiolato-S)aurate(III) hemihydate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 854 _journal_page_last 856 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.340 _cell_angle_gamma 90.000 _cell_length_a 18.4600 _cell_length_b 6.5520 _cell_length_c 32.6030 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file na1415sup2.hkl _[local]_cod_data_source_block autetp #BEGIN Tags that were not found in dictionaries: _shelx_title ' UAAUNOX4B MO 50/50 -65C 19.2.99' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 123186.62 115471.39 1455.34 o 6 0 0 1028.76 1267.12 66.54 o 8 0 0 2625.46 2081.94 135.92 o 10 0 0 34269.22 34347.17 350.94 o 12 0 0 51415.21 49773.13 453.92 o 14 0 0 17586.54 18455.72 343.10 o 16 0 0 25999.27 25281.41 1158.84 o 18 0 0 17683.83 18327.32 448.03 o 20 0 0 15976.50 15630.38 1046.58 o 22 0 0 2359.51 2156.73 159.12 o 1 1 0 439.90 668.85 51.79 o 3 1 0 134769.97 151678.25 3322.03 o 5 1 0 5222.68 4982.14 84.29 o 7 1 0 4382.02 3572.26 141.54 o 9 1 0 884.82 942.33 58.32 o 11 1 0 73.34 63.84 102.28 o 13 1 0 538.94 574.99 78.23 o 15 1 0 290.74 180.78 101.89 o 17 1 0 4450.18 4439.32 105.68 o 19 1 0 44.00 161.84 112.39 o 21 1 0 256.58 256.79 203.59 o 0 2 0 75136.18 73802.16 511.46 o 2 2 0 68629.13 68732.28 2149.54 o 4 2 0 104380.48 110915.22 3844.50 o 6 2 0 21319.00 19394.35 253.42 o 8 2 0 67723.55 71895.27 1857.06 o 10 2 0 22523.76 20871.99 484.78 o 12 2 0 43192.75 41464.31 821.05 o 14 2 0 30099.66 30643.30 430.75 o 16 2 0 18059.36 17658.71 368.49 o 18 2 0 11178.40 11522.07 239.43 o 20 2 0 5638.70 5468.80 297.51 o 22 2 0 4339.45 4791.70 325.20 o 1 3 0 1781.40 1754.56 93.32 o 3 3 0 2540.03 2972.26 96.42 o 5 3 0 4607.55 4684.44 230.06 o 7 3 0 1019.78 1180.90 234.08 o 9 3 0 41.38 232.80 120.32 o 11 3 0 3931.75 3834.47 139.53 o 13 3 0 1705.13 1578.47 174.18 o 15 3 0 962.80 1254.78 440.48 o 17 3 0 1338.82 1307.96 302.55 o 19 3 0 399.07 233.02 213.44 o 21 3 0 83.08 250.30 191.41 o 0 4 0 3448.16 3361.74 155.05 o 2 4 0 28356.51 30067.91 383.57 o 4 4 0 48124.45 47307.46 469.83 o 6 4 0 49495.39 51226.44 1373.29 o 8 4 0 42380.96 41844.30 490.05 o 10 4 0 6846.37 6825.13 162.67 o 12 4 0 36228.83 36985.03 1151.29 o 14 4 0 18987.72 18597.77 466.66 o 16 4 0 15091.34 15282.56 304.53 o 18 4 0 5294.75 5340.82 192.22 o 20 4 0 6392.99 6740.72 225.68 o 1 5 0 4695.36 4736.88 175.61 o 3 5 0 6438.80 6893.75 245.16 o 5 5 0 2340.77 2614.46 152.35 o 7 5 0 116.21 370.94 346.34 o 9 5 0 0.86 -255.22 255.22 o 11 5 0 19.25 247.93 176.34 o 13 5 0 55.81 -194.61 279.31 o 15 5 0 190.52 226.58 158.00 o 17 5 0 453.34 156.17 305.88 o 0 6 0 32622.54 30665.40 760.14 o 2 6 0 6479.71 6851.58 197.27 o 4 6 0 17833.60 17521.12 381.59 o 6 6 0 18149.67 18432.56 429.40 o 8 6 0 19611.04 19378.22 439.47 o 10 6 0 15087.56 15608.42 344.93 o 12 6 0 12058.90 11969.67 265.32 o 14 6 0 2467.94 2818.61 387.12 o 1 7 0 1456.44 1578.65 229.05 o 3 7 0 273.02 250.83 183.67 o 5 7 0 816.53 619.93 192.93 o 7 7 0 85.01 -522.53 522.53 o 9 7 0 281.48 -203.85 370.78 o 11 7 0 5.46 -361.64 507.43 o 0 8 0 7767.58 7581.28 383.59 o 2 8 0 6504.26 5756.27 288.34 o 4 8 0 7441.36 7793.26 271.24 o 6 8 0 8430.11 7991.02 294.69 o -21 1 1 6603.45 6558.86 184.27 o -19 1 1 18665.03 18718.75 298.97 o -17 1 1 22130.53 22520.85 287.54 o -15 1 1 17085.67 16466.49 241.78 o -13 1 1 44100.30 44154.26 405.88 o -11 1 1 52334.86 51508.79 314.30 o -9 1 1 79460.40 79677.51 1322.13 o -7 1 1 40519.73 38695.02 442.06 o -5 1 1 14629.41 12989.04 425.21 o -3 1 1 25635.02 23945.28 366.30 o -1 1 1 241521.23 252598.27 4864.65 o 1 1 1 98869.72 102318.16 711.10 o 3 1 1 72639.84 73560.30 869.02 o 5 1 1 2674.91 2343.67 51.88 o 7 1 1 39274.80 38050.41 347.90 o 9 1 1 22735.88 20660.04 432.62 o 11 1 1 108611.01 107282.98 679.20 o 13 1 1 38717.87 36871.97 305.27 o 15 1 1 45165.60 44174.54 356.92 o 17 1 1 11095.87 10769.22 224.67 o 19 1 1 10399.28 10551.01 157.52 o 21 1 1 2174.13 2241.77 133.11 o -22 2 1 296.63 397.74 150.88 o -20 2 1 126.22 -56.26 233.43 o -18 2 1 4586.27 4878.29 287.95 o -16 2 1 829.22 871.59 127.08 o -14 2 1 337.33 226.05 194.82 o -12 2 1 27001.08 27861.19 581.94 o -10 2 1 93.33 122.84 132.40 o -8 2 1 6328.41 6889.21 859.31 o -6 2 1 24376.98 28309.68 1176.46 o -4 2 1 3133.29 3708.85 432.93 o -2 2 1 42508.58 48511.13 932.31 o 0 2 1 1506.20 1888.64 99.17 o 2 2 1 214.85 398.37 101.69 o 4 2 1 827.79 1250.81 105.21 o 6 2 1 10.23 -65.11 133.48 o 8 2 1 2982.49 3540.33 411.79 o 10 2 1 501.67 195.65 95.75 o 12 2 1 3507.67 3678.59 164.61 o 14 2 1 0.40 -199.59 199.59 o 16 2 1 162.19 46.37 161.59 o 18 2 1 61.76 211.43 159.57 o 20 2 1 0.28 -17.35 230.88 o 22 2 1 267.60 255.67 291.47 o -21 3 1 8978.89 9070.52 370.00 o -19 3 1 3557.97 3781.04 171.56 o -17 3 1 21857.19 22174.30 448.14 o -15 3 1 26291.38 26641.17 453.34 o -13 3 1 36585.33 35215.03 644.36 o -11 3 1 10930.17 11283.14 570.36 o -9 3 1 11540.07 10390.73 445.51 o -7 3 1 40321.44 40691.20 713.32 o -5 3 1 81680.15 81931.12 1717.11 o -3 3 1 81526.95 84110.73 3377.85 o -1 3 1 40289.46 40997.09 383.91 o 1 3 1 38784.73 38884.16 889.52 o 3 3 1 55538.23 54992.12 413.62 o 5 3 1 59818.53 60650.39 455.12 o 7 3 1 54708.75 54449.58 2091.65 o 9 3 1 7790.75 7499.97 156.34 o 11 3 1 25023.36 24854.34 942.88 o 13 3 1 27055.33 26071.40 850.25 o 15 3 1 18080.03 18910.53 813.00 o 17 3 1 13565.67 13523.96 281.91 o 19 3 1 7970.21 7628.31 198.59 o 21 3 1 5493.88 5516.81 195.76 o -20 4 1 568.04 223.00 202.43 o -18 4 1 484.44 565.13 173.17 o -16 4 1 130.44 -256.38 256.38 o -14 4 1 6.38 150.89 234.08 o -12 4 1 78.76 -55.41 228.97 o -10 4 1 4231.40 3978.58 151.28 o -8 4 1 0.05 22.06 148.56 o -6 4 1 29.50 63.02 146.72 o -4 4 1 3415.06 3672.82 159.08 o -2 4 1 1695.77 1812.63 112.56 o 0 4 1 879.66 777.74 100.01 o 2 4 1 10761.31 11524.66 379.57 o 4 4 1 860.17 826.14 108.55 o 6 4 1 0.03 -49.28 207.75 o 8 4 1 4690.84 4884.38 149.50 o 10 4 1 2073.97 1764.37 139.89 o 12 4 1 2.51 -173.19 233.83 o 14 4 1 0.42 -1.00 175.11 o 16 4 1 145.80 -186.96 323.69 o 18 4 1 489.67 177.85 197.84 o -17 5 1 9136.11 8895.27 234.91 o -15 5 1 5384.22 5440.04 230.56 o -13 5 1 22209.19 23159.36 535.62 o -11 5 1 10626.69 10817.75 227.09 o -9 5 1 21823.50 22415.69 443.86 o -7 5 1 12541.50 12871.94 291.47 o -5 5 1 40798.12 40967.43 1297.78 o -3 5 1 16824.00 17338.12 535.12 o -1 5 1 34393.59 34678.27 984.16 o 1 5 1 30792.22 30528.47 493.19 o 3 5 1 38882.54 38781.43 657.45 o 5 5 1 17845.68 17781.84 584.96 o 7 5 1 36473.57 36044.07 519.32 o 9 5 1 7645.83 7591.53 189.37 o 11 5 1 16925.26 17572.55 462.63 o 13 5 1 6345.75 6383.58 198.97 o 15 5 1 9791.34 9476.26 224.22 o 17 5 1 6996.60 6977.47 220.69 o -16 6 1 74.76 -14.73 339.22 o -14 6 1 68.63 -63.65 310.87 o -12 6 1 78.36 54.02 311.47 o -10 6 1 290.73 189.72 177.70 o -8 6 1 63.15 162.23 470.18 o -6 6 1 650.31 -13.17 293.93 o -4 6 1 5.02 -144.29 257.27 o -2 6 1 1.02 367.81 266.80 o 0 6 1 788.92 767.21 254.72 o 2 6 1 278.21 -222.87 271.17 o 4 6 1 308.52 504.37 285.43 o 6 6 1 2526.62 2376.36 174.98 o 8 6 1 54.00 283.62 202.96 o 10 6 1 1951.66 1607.86 220.49 o 12 6 1 1414.89 972.45 186.91 o 14 6 1 24.39 -319.44 319.44 o -11 7 1 5112.80 4783.14 385.61 o -9 7 1 17842.45 17560.80 557.27 o -7 7 1 13730.38 13459.62 285.02 o -5 7 1 12890.04 12631.65 276.87 o -3 7 1 3491.83 3745.05 205.38 o -1 7 1 27467.37 26844.66 1065.71 o 1 7 1 2063.43 2272.92 233.58 o 3 7 1 13232.70 13221.52 529.58 o 5 7 1 13061.84 12773.78 274.86 o 7 7 1 14986.62 14475.06 329.23 o 9 7 1 15133.32 14869.08 313.09 o 11 7 1 10822.50 10227.51 279.31 o -6 8 1 93.91 -329.03 469.17 o -4 8 1 242.46 260.05 552.23 o -2 8 1 0.05 -124.78 302.26 o 0 8 1 3.67 -222.17 249.00 o 2 8 1 977.97 756.99 441.49 o 4 8 1 491.25 25.45 266.89 o 6 8 1 42.73 -156.73 392.96 o -22 0 2 3931.42 3578.20 230.56 o -20 0 2 17773.14 16962.73 491.32 o -18 0 2 26086.48 24782.61 606.10 o -16 0 2 31999.13 32505.85 614.15 o -14 0 2 24764.39 23354.96 504.41 o -12 0 2 32336.62 31380.24 502.40 o -10 0 2 87599.01 88906.31 733.96 o -8 0 2 41490.50 41584.25 463.13 o -6 0 2 10381.26 10611.77 238.61 o -4 0 2 7981.74 6112.34 164.11 o 4 0 2 153630.53 146697.16 657.45 o 6 0 2 25204.62 27088.21 370.51 o 8 0 2 28097.44 25883.06 407.76 o 10 0 2 115423.25 118607.20 907.14 o 12 0 2 16711.05 17492.31 432.93 o 14 0 2 65190.79 68023.07 842.70 o 16 0 2 2183.28 2234.11 184.25 o 18 0 2 27018.08 26520.37 663.49 o 20 0 2 2197.57 2627.77 215.46 o 22 0 2 7453.34 7345.68 298.02 o -21 1 2 58.10 174.23 158.25 o -19 1 2 24.19 -257.69 282.91 o -17 1 2 217.57 251.31 186.76 o -15 1 2 54.52 -20.88 198.05 o -13 1 2 8644.00 9428.83 197.78 o -11 1 2 1226.61 1505.81 96.42 o -9 1 2 1810.89 2208.30 122.33 o -7 1 2 60960.48 61097.79 2831.15 o -5 1 2 5163.27 5949.45 169.65 o -3 1 2 699.21 636.16 70.48 o -1 1 2 16834.59 18457.19 460.11 o 1 1 2 7568.68 9334.68 197.84 o 3 1 2 12411.34 12645.76 427.39 o 5 1 2 10450.82 11106.81 181.47 o 7 1 2 199.76 201.94 76.64 o 9 1 2 33.89 104.64 101.69 o 11 1 2 2008.01 2298.17 227.04 o 13 1 2 177.96 228.15 268.31 o 15 1 2 3038.21 3180.41 137.84 o 17 1 2 55.06 32.56 367.99 o 19 1 2 676.42 543.78 264.79 o 21 1 2 794.98 442.13 479.74 o -22 2 2 6551.90 6294.57 278.89 o -20 2 2 7750.71 7827.94 270.83 o -18 2 2 27180.15 28522.91 682.62 o -16 2 2 17755.99 17697.70 465.15 o -14 2 2 38047.68 37315.38 669.53 o -12 2 2 20549.27 20377.83 496.36 o -10 2 2 6492.77 5557.59 170.15 o -8 2 2 25347.24 25661.56 439.98 o -6 2 2 84298.79 80272.91 665.50 o -4 2 2 57491.80 58839.96 530.59 o -2 2 2 139662.92 137899.67 754.10 o 0 2 2 113437.12 117209.73 717.86 o 2 2 2 54266.27 49887.41 448.03 o 4 2 2 43610.42 47080.42 474.21 o 6 2 2 100440.80 103173.80 729.94 o 8 2 2 12943.28 12499.54 336.27 o 10 2 2 49591.86 49404.14 624.22 o 12 2 2 29670.89 29769.34 551.73 o 14 2 2 36369.50 35879.67 638.32 o 16 2 2 11451.02 11192.70 351.38 o 18 2 2 12885.26 13726.84 399.70 o 20 2 2 2966.24 2666.03 217.47 o -21 3 2 97.81 -216.46 376.55 o -19 3 2 82.46 -234.59 358.42 o -17 3 2 131.56 -104.71 349.36 o -15 3 2 80.70 -344.33 344.33 o -13 3 2 769.19 730.94 186.26 o -11 3 2 1129.63 909.15 169.14 o -9 3 2 305.57 365.47 138.94 o -7 3 2 8557.94 9268.69 292.98 o -5 3 2 7326.85 6621.79 188.27 o -3 3 2 1260.36 1599.82 135.92 o -1 3 2 2405.74 3037.54 174.18 o 1 3 2 12655.57 12052.52 333.25 o 3 3 2 1626.32 1825.35 131.89 o 5 3 2 68.41 301.04 125.85 o 7 3 2 3023.54 3175.48 160.08 o 9 3 2 5245.24 5990.52 199.35 o 11 3 2 2.73 386.61 165.12 o 13 3 2 308.76 353.39 173.17 o 15 3 2 2156.76 2261.29 205.39 o 17 3 2 978.08 1187.03 212.44 o 19 3 2 227.99 105.71 200.36 o 21 3 2 826.64 72.49 418.83 o -20 4 2 2682.58 2803.96 263.78 o -18 4 2 9069.40 9020.01 313.12 o -16 4 2 4513.06 4529.64 253.72 o -14 4 2 19829.48 19940.87 531.60 o -12 4 2 14709.58 15505.87 459.11 o -10 4 2 17543.55 18003.77 528.57 o -8 4 2 26179.67 25273.94 570.86 o -6 4 2 62169.14 63033.32 801.42 o -4 4 2 53528.45 55762.14 736.98 o -2 4 2 60408.53 63627.34 813.50 o 0 4 2 17965.40 17453.04 475.21 o 2 4 2 42382.29 41815.82 625.23 o 4 4 2 14702.08 13629.18 366.48 o 6 4 2 44276.47 43648.21 678.59 o 8 4 2 16683.19 16455.29 430.91 o 10 4 2 19069.95 18478.98 549.72 o 12 4 2 28329.17 29181.37 648.39 o 14 4 2 15892.30 16697.93 490.32 o 16 4 2 15467.08 16997.96 520.52 o 18 4 2 7626.56 7159.42 292.98 o -17 5 2 9.21 -166.12 245.66 o -15 5 2 784.16 356.41 242.64 o -13 5 2 18.98 439.98 217.47 o -11 5 2 1264.39 1061.18 220.49 o -9 5 2 8.60 -362.45 362.45 o -7 5 2 851.77 798.40 205.39 o -5 5 2 1577.21 1598.81 202.37 o -3 5 2 6253.38 6142.54 246.67 o -1 5 2 1455.77 1437.72 254.72 o 1 5 2 324.34 488.30 191.29 o 3 5 2 996.29 1032.99 205.39 o 5 5 2 159.66 -240.63 353.39 o 7 5 2 694.92 643.35 207.40 o 9 5 2 363.12 -183.24 369.50 o 11 5 2 1169.83 1168.91 220.49 o 13 5 2 362.37 -403.73 403.73 o 15 5 2 237.05 101.69 394.67 o 17 5 2 338.00 -61.42 455.08 o -16 6 2 2830.70 2937.87 328.22 o -14 6 2 10439.25 10751.72 364.47 o -12 6 2 7846.31 8127.97 327.21 o -10 6 2 31684.15 32743.46 831.62 o -8 6 2 12582.15 12609.28 367.49 o -6 6 2 19931.31 20051.62 581.94 o -4 6 2 2152.68 2186.79 239.62 o -2 6 2 23316.96 23868.43 704.77 o 0 6 2 16696.05 16709.01 502.40 o 2 6 2 26093.73 26218.32 696.71 o 4 6 2 16355.91 16231.78 466.15 o 6 6 2 19247.92 18605.84 563.81 o 8 6 2 11334.07 11081.95 354.40 o 10 6 2 18213.59 19015.61 595.02 o 12 6 2 4472.85 4079.59 296.00 o 14 6 2 6150.00 6967.12 326.21 o -11 7 2 91.33 232.57 492.33 o -9 7 2 164.73 -490.32 490.32 o -7 7 2 830.90 268.82 505.42 o -5 7 2 25.85 -249.69 461.12 o -3 7 2 0.54 -167.13 464.14 o -1 7 2 834.17 45.31 564.82 o 1 7 2 28.05 514.48 259.76 o 3 7 2 164.04 406.75 256.74 o 5 7 2 416.18 586.97 265.80 o 7 7 2 181.09 -491.32 491.32 o 9 7 2 2.92 -513.47 513.47 o 11 7 2 25.64 -416.82 516.49 o -6 8 2 8634.18 8348.46 402.72 o -4 8 2 7179.44 6880.54 366.48 o -2 8 2 6015.16 5055.19 488.30 o 0 8 2 5226.23 4905.18 383.59 o 2 8 2 4873.28 5021.97 362.45 o 4 8 2 6423.76 7057.73 376.55 o 6 8 2 11161.34 11168.54 467.16 o -23 1 3 4471.28 4018.41 223.01 o -21 1 3 7027.00 6804.37 219.48 o -19 1 3 30084.54 30442.20 783.30 o -17 1 3 11557.96 11648.54 248.31 o -15 1 3 38968.85 37484.81 822.56 o -13 1 3 2631.74 2340.83 115.69 o -11 1 3 44068.80 42032.96 399.91 o -9 1 3 30620.22 27367.00 781.79 o -7 1 3 129246.35 129189.80 1959.25 o -5 1 3 154827.19 153168.34 5173.49 o -3 1 3 145182.92 146076.41 4248.74 o -1 1 3 180559.56 192015.53 7430.76 o 1 1 3 83013.44 81426.73 918.71 o 3 1 3 23418.91 22647.27 409.77 o 5 1 3 21689.03 21589.47 238.04 o 7 1 3 7672.28 6829.34 295.00 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